[4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate

C41H43N5O10P2 — CID 123586120

About [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate

[4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate (PubChem CID 123586120) has the molecular formula C41H43N5O10P2 and a molecular weight of 827.77 g/mol. Its IUPAC name is [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate
• PubChem CID: 123586120
• Molecular Formula: C41H43N5O10P2
• Molecular Weight: 827.77 g/mol
• Exact Mass: 827.25
• IUPAC Name: [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate
• SMILES: CC(C)c1cc(-c2nn(P(=O)(OCc3ccccc3)OCc3ccccc3)c(=O)n2-c2ccc(N3CCOCC3)nc2)c(OCc2ccccc2)cc1OP(=O)(O)O
• InChI: InChI=1S/C41H43N5O10P2/c1-30(2)35-24-36(37(25-38(35)56-58(49,50)51)53-27-31-12-6-3-7-13-31)40-43-46(41(47)45(40)34-18-19-39(42-26-34)44-20-22-52-23-21-44)57(48,54-28-32-14-8-4-9-15-32)55-29-33-16-10-5-11-17-33/h3-19,24-26,30H,20-23,27-29H2,1-2H3,(H2,49,50,51)
• InChIKey: ZZXQDJQXGQSEGP-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 176.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.77
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate?

The IUPAC name of [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate (CID 123586120) is [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate?

The canonical SMILES for [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate is CC(C)c1cc(-c2nn(P(=O)(OCc3ccccc3)OCc3ccccc3)c(=O)n2-c2ccc(N3CCOCC3)nc2)c(OCc2ccccc2)cc1OP(=O)(O)O.

What is the InChIKey of [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate?

The InChIKey is ZZXQDJQXGQSEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O10P2/c1-30(2)35-24-36(37(25-38(35)56-58(49,50)51)53-27-31-12-6-3-7-13-31)40-43-46(41(47)45(40)34-18-19-39(42-26-34)44-20-22-52-23-21-44)57(48,54-28-32-14-8-4-9-15-32)55-29-33-16-10-5-11-17-33/h3-19,24-26,30H,20-23,27-29H2,1-2H3,(H2,49,50,51).

What are the key properties of [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate?

[4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate has a molecular weight of 827.77 g/mol, XLogP of 7.50, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 123586120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).